REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1flq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKATDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 V N 3.773 123.673 119.914 -0.023 0.000 2.333 2 V HA 0.574 4.687 4.120 -0.012 0.000 0.274 2 V C -0.130 175.983 176.094 0.031 0.000 1.028 2 V CA -0.771 61.579 62.300 0.083 0.000 0.851 2 V CB -0.013 31.861 31.823 0.084 0.000 1.000 2 V HN 0.733 nan 8.190 nan 0.000 0.456 3 F N 2.632 122.607 119.950 0.042 0.000 2.450 3 F HA 0.546 5.075 4.527 0.003 0.000 0.339 3 F C 1.304 177.030 175.800 -0.123 0.000 1.146 3 F CA 0.607 58.567 58.000 -0.067 0.000 1.267 3 F CB 0.793 39.697 39.000 -0.160 0.000 1.178 3 F HN 0.536 nan 8.300 nan 0.000 0.585 4 G N 1.575 110.398 108.800 0.038 0.000 2.451 4 G HA2 0.257 4.210 3.960 -0.012 0.000 0.303 4 G HA3 0.257 4.210 3.960 -0.012 0.000 0.303 4 G C 0.673 175.434 174.900 -0.232 0.000 1.166 4 G CA -0.617 44.462 45.100 -0.035 0.000 0.884 4 G HN 0.756 nan 8.290 nan 0.000 0.514 5 R N 0.036 120.394 120.500 -0.238 0.000 2.097 5 R HA -0.152 4.181 4.340 -0.012 0.000 0.236 5 R C 2.342 178.539 176.300 -0.170 0.000 1.135 5 R CA 2.339 58.254 56.100 -0.307 0.000 0.934 5 R CB -0.646 29.693 30.300 0.065 0.000 0.846 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.399 118.967 118.600 -0.052 0.000 2.435 6 c HA -0.008 4.555 4.570 -0.012 0.000 0.279 6 c C 2.505 176.586 174.090 -0.016 0.000 1.321 6 c CA 0.573 56.892 56.329 -0.018 0.000 1.752 6 c CB -0.770 41.745 42.510 0.008 0.000 1.959 6 c HN 0.651 nan 8.230 nan 0.000 0.500 7 E N 0.745 120.945 120.200 0.001 0.000 2.077 7 E HA -0.236 4.107 4.350 -0.012 0.000 0.193 7 E C 2.051 178.713 176.600 0.103 0.000 0.989 7 E CA 1.094 57.541 56.400 0.078 0.000 0.800 7 E CB -0.155 29.618 29.700 0.123 0.000 0.746 7 E HN 0.526 nan 8.360 nan 0.000 0.452 8 L N 0.796 122.005 121.223 -0.022 0.000 2.056 8 L HA -0.041 4.292 4.340 -0.012 0.000 0.207 8 L C 2.300 179.036 176.870 -0.224 0.000 1.078 8 L CA 2.070 56.720 54.840 -0.317 0.000 0.749 8 L CB -0.683 41.026 42.059 -0.583 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.313 122.423 122.820 -0.140 0.000 1.917 9 A HA -0.204 4.109 4.320 -0.012 0.000 0.219 9 A C 2.443 180.002 177.584 -0.041 0.000 1.182 9 A CA 2.138 54.138 52.037 -0.062 0.000 0.633 9 A CB -1.231 17.765 19.000 -0.007 0.000 0.819 9 A HN 0.594 nan 8.150 nan 0.000 0.448 10 A N -0.489 122.317 122.820 -0.023 0.000 1.898 10 A HA 0.244 4.558 4.320 -0.012 0.000 0.216 10 A C 2.491 180.074 177.584 -0.002 0.000 1.181 10 A CA 1.900 53.934 52.037 -0.005 0.000 0.620 10 A CB -0.932 18.075 19.000 0.011 0.000 0.819 10 A HN 1.056 nan 8.150 nan 0.000 0.442 11 A N -0.537 122.289 122.820 0.010 0.000 1.930 11 A HA -0.065 4.248 4.320 -0.012 0.000 0.217 11 A C 2.240 179.879 177.584 0.092 0.000 1.175 11 A CA 1.676 53.757 52.037 0.074 0.000 0.627 11 A CB -0.515 18.532 19.000 0.078 0.000 0.815 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -0.858 118.697 119.600 -0.075 0.000 2.175 12 M HA -0.132 4.341 4.480 -0.012 0.000 0.264 12 M C 2.276 178.517 176.300 -0.097 0.000 1.063 12 M CA 1.928 57.145 55.300 -0.139 0.000 1.119 12 M CB -0.289 32.184 32.600 -0.210 0.000 1.377 12 M HN 0.475 nan 8.290 nan 0.000 0.415 13 K N 0.645 121.008 120.400 -0.061 0.000 2.026 13 K HA -0.189 4.124 4.320 -0.012 0.000 0.208 13 K C 2.141 178.706 176.600 -0.058 0.000 1.048 13 K CA 1.416 57.675 56.287 -0.047 0.000 0.929 13 K CB -0.128 32.360 32.500 -0.020 0.000 0.713 13 K HN 0.142 nan 8.250 nan 0.000 0.439 14 R N -0.266 120.193 120.500 -0.068 0.000 2.159 14 R HA -0.145 4.188 4.340 -0.012 0.000 0.237 14 R C 0.955 177.111 176.300 -0.241 0.000 1.131 14 R CA 1.702 57.714 56.100 -0.145 0.000 0.982 14 R CB -0.136 30.059 30.300 -0.174 0.000 0.868 14 R HN 0.393 nan 8.270 nan 0.000 0.453 15 H N -1.524 117.470 119.070 -0.127 0.000 2.524 15 H HA 0.214 4.762 4.556 -0.013 0.000 0.280 15 H C 0.745 175.959 175.328 -0.191 0.000 1.018 15 H CA 0.630 56.583 56.048 -0.159 0.000 1.165 15 H CB 0.826 30.469 29.762 -0.198 0.000 1.411 15 H HN 0.499 nan 8.280 nan 0.000 0.569 16 G N 0.572 109.324 108.800 -0.081 0.000 2.176 16 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.252 16 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.252 16 G C 0.873 175.695 174.900 -0.130 0.000 1.024 16 G CA 0.472 45.528 45.100 -0.073 0.000 0.755 16 G HN 0.461 nan 8.290 nan 0.000 0.507 17 L N -0.384 120.691 121.223 -0.246 0.000 2.307 17 L HA 0.148 4.482 4.340 -0.012 0.000 0.211 17 L C 1.413 178.190 176.870 -0.156 0.000 1.099 17 L CA 0.368 54.929 54.840 -0.464 0.000 0.816 17 L CB -0.065 41.447 42.059 -0.911 0.000 0.952 17 L HN 0.294 nan 8.230 nan 0.000 0.455 18 D N 1.226 121.616 120.400 -0.016 0.000 2.426 18 D HA -0.092 4.541 4.640 -0.012 0.000 0.261 18 D C 0.440 176.840 176.300 0.167 0.000 1.245 18 D CA 0.650 54.720 54.000 0.117 0.000 0.917 18 D CB 0.015 40.860 40.800 0.074 0.000 1.123 18 D HN 0.146 nan 8.370 nan 0.000 0.508 19 N N 1.538 120.393 118.700 0.258 0.000 2.800 19 N HA -0.312 4.421 4.740 -0.012 0.000 0.250 19 N C -0.821 174.824 175.510 0.224 0.000 1.078 19 N CA 0.458 53.637 53.050 0.215 0.000 0.804 19 N CB -1.618 36.935 38.487 0.111 0.000 1.135 19 N HN 0.513 nan 8.380 nan 0.000 0.565 20 Y N 1.898 122.316 120.300 0.197 0.000 2.544 20 Y HA 0.082 4.626 4.550 -0.010 0.000 0.330 20 Y C 0.992 177.065 175.900 0.287 0.000 1.136 20 Y CA 0.180 58.373 58.100 0.156 0.000 1.417 20 Y CB 0.390 38.868 38.460 0.030 0.000 1.229 20 Y HN 0.054 nan 8.280 nan 0.000 0.532 21 R N 3.991 124.308 120.500 -0.306 0.000 3.758 21 R HA -0.210 4.123 4.340 -0.012 0.000 0.299 21 R C 1.002 177.288 176.300 -0.023 0.000 1.182 21 R CA 1.009 57.045 56.100 -0.108 0.000 0.809 21 R CB -2.159 28.196 30.300 0.091 0.000 1.249 21 R HN 1.475 nan 8.270 nan 0.000 0.497 22 G N -1.624 107.145 108.800 -0.052 0.000 2.176 22 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.253 22 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.253 22 G C -0.193 174.569 174.900 -0.230 0.000 0.979 22 G CA 0.453 45.450 45.100 -0.172 0.000 0.641 22 G HN 0.362 nan 8.290 nan 0.000 0.530 23 Y N 2.528 122.889 120.300 0.101 0.000 2.404 23 Y HA 0.535 5.078 4.550 -0.011 0.000 0.344 23 Y C 1.239 177.252 175.900 0.187 0.000 0.970 23 Y CA -0.274 57.859 58.100 0.054 0.000 1.180 23 Y CB 1.115 39.458 38.460 -0.195 0.000 1.138 23 Y HN 0.373 nan 8.280 nan 0.000 0.510 24 S N 2.304 118.148 115.700 0.240 0.000 2.580 24 S HA -0.030 4.433 4.470 -0.012 0.000 0.266 24 S C 1.168 175.958 174.600 0.317 0.000 1.354 24 S CA -0.703 57.639 58.200 0.235 0.000 1.008 24 S CB 0.717 64.015 63.200 0.163 0.000 0.898 24 S HN 0.744 nan 8.310 nan 0.000 0.555 25 L N 2.704 124.099 121.223 0.288 0.000 2.043 25 L HA 0.053 4.386 4.340 -0.012 0.000 0.212 25 L C 2.531 179.556 176.870 0.258 0.000 1.075 25 L CA 2.449 57.467 54.840 0.298 0.000 0.752 25 L CB -1.595 40.567 42.059 0.171 0.000 0.891 25 L HN 1.029 nan 8.230 nan 0.000 0.432 26 G N -0.975 107.960 108.800 0.225 0.000 2.450 26 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.220 26 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.220 26 G C 1.496 176.509 174.900 0.188 0.000 1.130 26 G CA 0.894 46.146 45.100 0.253 0.000 0.760 26 G HN 0.487 nan 8.290 nan 0.000 0.557 27 N N 0.140 118.921 118.700 0.134 0.000 2.120 27 N HA -0.110 4.623 4.740 -0.012 0.000 0.188 27 N C 1.994 177.357 175.510 -0.244 0.000 1.024 27 N CA 1.236 54.298 53.050 0.020 0.000 0.852 27 N CB -0.282 38.140 38.487 -0.109 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.138 122.360 121.300 -0.130 0.000 2.388 28 W HA -0.019 4.634 4.660 -0.012 0.000 0.294 28 W C 2.324 178.693 176.519 -0.250 0.000 1.212 28 W CA 0.062 57.244 57.345 -0.272 0.000 1.271 28 W CB -0.641 28.670 29.460 -0.248 0.000 1.126 28 W HN -0.192 nan 8.180 nan 0.000 0.535 29 V N -0.595 119.336 119.914 0.029 0.000 2.453 29 V HA -0.295 3.818 4.120 -0.012 0.000 0.247 29 V C 2.144 178.030 176.094 -0.347 0.000 1.048 29 V CA 1.636 63.909 62.300 -0.046 0.000 1.049 29 V CB -1.069 30.790 31.823 0.059 0.000 0.672 29 V HN 0.412 nan 8.190 nan 0.000 0.457 30 c N 0.554 118.795 118.600 -0.598 0.000 2.432 30 c HA -0.092 4.471 4.570 -0.012 0.000 0.277 30 c C 3.109 176.845 174.090 -0.589 0.000 1.249 30 c CA 0.926 56.587 56.329 -1.112 0.000 1.725 30 c CB -1.158 40.967 42.510 -0.641 0.000 2.028 30 c HN 0.573 nan 8.230 nan 0.000 0.477 31 A N 0.452 123.109 122.820 -0.272 0.000 1.908 31 A HA 0.055 4.368 4.320 -0.012 0.000 0.218 31 A C 2.487 179.919 177.584 -0.254 0.000 1.181 31 A CA 2.404 54.324 52.037 -0.196 0.000 0.627 31 A CB -1.223 17.553 19.000 -0.374 0.000 0.818 31 A HN 0.870 nan 8.150 nan 0.000 0.445 32 A N -0.119 122.551 122.820 -0.250 0.000 1.902 32 A HA -0.157 4.157 4.320 -0.012 0.000 0.217 32 A C 2.058 179.433 177.584 -0.348 0.000 1.181 32 A CA 2.432 54.375 52.037 -0.156 0.000 0.623 32 A CB -0.452 18.562 19.000 0.024 0.000 0.818 32 A HN 0.491 nan 8.150 nan 0.000 0.443 33 K N -0.393 119.574 120.400 -0.722 0.000 2.001 33 K HA -0.155 4.158 4.320 -0.012 0.000 0.214 33 K C 1.302 177.351 176.600 -0.918 0.000 1.050 33 K CA 2.125 57.574 56.287 -1.397 0.000 0.934 33 K CB -0.717 30.699 32.500 -1.805 0.000 0.718 33 K HN 0.363 nan 8.250 nan 0.000 0.443 34 F N 1.066 120.795 119.950 -0.368 0.000 2.558 34 F HA 0.110 4.631 4.527 -0.010 0.000 0.298 34 F C 2.103 177.830 175.800 -0.122 0.000 1.119 34 F CA 0.567 58.446 58.000 -0.201 0.000 1.451 34 F CB -0.142 38.771 39.000 -0.144 0.000 1.091 34 F HN 0.112 nan 8.300 nan 0.000 0.563 35 E N -0.230 119.969 120.200 -0.002 0.000 2.060 35 E HA -0.045 4.298 4.350 -0.012 0.000 0.189 35 E C 2.011 178.619 176.600 0.014 0.000 0.974 35 E CA 1.598 58.026 56.400 0.047 0.000 0.808 35 E CB -0.249 29.489 29.700 0.064 0.000 0.768 35 E HN 0.394 nan 8.360 nan 0.000 0.453 36 S N -0.818 114.852 115.700 -0.049 0.000 2.787 36 S HA 0.106 4.569 4.470 -0.012 0.000 0.255 36 S C 0.485 175.042 174.600 -0.072 0.000 1.051 36 S CA 0.266 58.450 58.200 -0.025 0.000 1.124 36 S CB 0.297 63.511 63.200 0.023 0.000 1.104 36 S HN 0.100 nan 8.310 nan 0.000 0.623 37 N N 0.997 119.558 118.700 -0.232 0.000 2.776 37 N HA -0.217 4.516 4.740 -0.012 0.000 0.249 37 N C -0.416 174.962 175.510 -0.220 0.000 1.111 37 N CA 0.885 53.723 53.050 -0.353 0.000 0.711 37 N CB -2.407 35.996 38.487 -0.141 0.000 1.065 37 N HN 0.535 nan 8.380 nan 0.000 0.556 38 F N -3.850 116.081 119.950 -0.032 0.000 2.953 38 F HA -0.264 4.256 4.527 -0.012 0.000 0.292 38 F C 0.736 176.606 175.800 0.118 0.000 0.747 38 F CA 0.786 58.804 58.000 0.030 0.000 1.222 38 F CB -2.152 36.890 39.000 0.070 0.000 1.457 38 F HN 0.460 nan 8.300 nan 0.000 0.383 39 N N 0.847 119.679 118.700 0.220 0.000 2.437 39 N HA 0.318 5.051 4.740 -0.012 0.000 0.259 39 N C 1.151 176.757 175.510 0.158 0.000 0.983 39 N CA 0.543 53.698 53.050 0.176 0.000 0.937 39 N CB 1.249 39.800 38.487 0.105 0.000 1.122 39 N HN 0.192 nan 8.380 nan 0.000 0.499 40 T N 0.848 115.516 114.554 0.190 0.000 2.881 40 T HA -0.145 4.198 4.350 -0.012 0.000 0.270 40 T C 1.000 175.773 174.700 0.123 0.000 1.068 40 T CA 1.231 63.429 62.100 0.163 0.000 1.131 40 T CB -0.110 68.873 68.868 0.191 0.000 0.871 40 T HN 0.590 nan 8.240 nan 0.000 0.479 41 Q N 0.860 120.722 119.800 0.104 0.000 2.403 41 Q HA 0.439 4.772 4.340 -0.012 0.000 0.203 41 Q C 0.870 176.916 176.000 0.076 0.000 0.932 41 Q CA -0.104 55.753 55.803 0.089 0.000 0.945 41 Q CB 0.068 28.848 28.738 0.069 0.000 1.045 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.832 124.694 122.820 0.069 0.000 2.511 42 A HA 0.283 4.596 4.320 -0.012 0.000 0.242 42 A C 0.393 177.980 177.584 0.005 0.000 1.069 42 A CA 0.268 52.327 52.037 0.037 0.000 0.763 42 A CB 0.156 19.177 19.000 0.036 0.000 1.001 42 A HN 0.227 nan 8.150 nan 0.000 0.498 43 T N 0.351 114.875 114.554 -0.050 0.000 2.909 43 T HA 0.701 5.044 4.350 -0.012 0.000 0.299 43 T C -0.992 173.623 174.700 -0.142 0.000 1.073 43 T CA -1.077 60.915 62.100 -0.179 0.000 0.999 43 T CB 1.600 70.330 68.868 -0.231 0.000 1.098 43 T HN 0.577 nan 8.240 nan 0.000 0.477 44 N N 1.017 119.606 118.700 -0.185 0.000 2.425 44 N HA 0.342 5.076 4.740 -0.012 0.000 0.289 44 N C -1.286 174.155 175.510 -0.116 0.000 1.074 44 N CA -0.679 52.308 53.050 -0.104 0.000 0.905 44 N CB 3.272 41.730 38.487 -0.048 0.000 1.586 44 N HN 0.651 nan 8.380 nan 0.000 0.490 45 R N 1.487 121.940 120.500 -0.078 0.000 2.404 45 R HA 0.357 4.690 4.340 -0.012 0.000 0.291 45 R C -0.300 175.985 176.300 -0.025 0.000 1.025 45 R CA -0.389 55.677 56.100 -0.056 0.000 0.991 45 R CB 0.645 30.921 30.300 -0.039 0.000 1.053 45 R HN 0.484 nan 8.270 nan 0.000 0.479 46 N N 0.330 119.023 118.700 -0.011 0.000 2.485 46 N HA 0.089 4.822 4.740 -0.012 0.000 0.280 46 N C 0.667 176.179 175.510 0.004 0.000 1.205 46 N CA -0.080 52.973 53.050 0.005 0.000 0.959 46 N CB 1.610 40.110 38.487 0.022 0.000 1.206 46 N HN 0.708 nan 8.380 nan 0.000 0.545 47 T N -2.426 112.134 114.554 0.009 0.000 2.867 47 T HA -0.176 4.167 4.350 -0.012 0.000 0.268 47 T C 0.923 175.625 174.700 0.003 0.000 1.057 47 T CA 1.208 63.311 62.100 0.006 0.000 1.136 47 T CB -0.322 68.551 68.868 0.009 0.000 0.874 47 T HN 0.600 nan 8.240 nan 0.000 0.466 48 D N 1.434 121.838 120.400 0.006 0.000 2.378 48 D HA 0.172 4.805 4.640 -0.012 0.000 0.227 48 D C 1.698 177.988 176.300 -0.017 0.000 1.012 48 D CA 0.715 54.713 54.000 -0.004 0.000 0.905 48 D CB -0.945 39.855 40.800 -0.001 0.000 0.895 48 D HN 0.660 nan 8.370 nan 0.000 0.532 49 G N -0.136 108.658 108.800 -0.010 0.000 2.217 49 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.246 49 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.246 49 G C 0.516 175.411 174.900 -0.008 0.000 0.990 49 G CA 0.524 45.617 45.100 -0.012 0.000 0.627 49 G HN 0.841 nan 8.290 nan 0.000 0.522 50 S N -0.472 115.222 115.700 -0.010 0.000 2.634 50 S HA 0.754 5.217 4.470 -0.012 0.000 0.261 50 S C 0.034 174.648 174.600 0.025 0.000 1.271 50 S CA 0.736 58.941 58.200 0.009 0.000 0.985 50 S CB 1.960 65.156 63.200 -0.008 0.000 0.968 50 S HN 0.760 nan 8.310 nan 0.000 0.568 51 T N 0.982 115.573 114.554 0.062 0.000 2.909 51 T HA 0.485 4.828 4.350 -0.012 0.000 0.299 51 T C -1.730 172.920 174.700 -0.084 0.000 1.073 51 T CA -0.723 61.335 62.100 -0.070 0.000 0.999 51 T CB 1.508 70.268 68.868 -0.180 0.000 1.098 51 T HN 0.623 nan 8.240 nan 0.000 0.477 52 D N 1.331 121.608 120.400 -0.205 0.000 2.168 52 D HA 0.450 5.083 4.640 -0.012 0.000 0.246 52 D C -0.986 175.142 176.300 -0.287 0.000 1.050 52 D CA -0.034 53.925 54.000 -0.068 0.000 0.857 52 D CB 1.110 41.919 40.800 0.015 0.000 1.169 52 D HN 0.402 nan 8.370 nan 0.000 0.453 53 Y N 0.267 120.626 120.300 0.099 0.000 2.409 53 Y HA 0.517 5.059 4.550 -0.013 0.000 0.343 53 Y C 1.104 177.055 175.900 0.086 0.000 0.973 53 Y CA -0.444 57.706 58.100 0.084 0.000 1.064 53 Y CB 2.132 40.638 38.460 0.076 0.000 1.207 53 Y HN 0.644 nan 8.280 nan 0.000 0.452 54 G N 1.760 110.686 108.800 0.211 0.000 2.741 54 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.222 54 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.222 54 G C 0.536 175.503 174.900 0.112 0.000 1.364 54 G CA -0.087 45.105 45.100 0.153 0.000 0.866 54 G HN 0.818 nan 8.290 nan 0.000 0.555 55 I N -0.250 120.372 120.570 0.086 0.000 2.248 55 I HA -0.082 4.082 4.170 -0.012 0.000 0.248 55 I C 2.127 178.262 176.117 0.031 0.000 1.107 55 I CA 2.173 63.505 61.300 0.052 0.000 1.373 55 I CB -0.118 37.879 38.000 -0.005 0.000 1.055 55 I HN 0.415 nan 8.210 nan 0.000 0.418 56 L N 0.255 121.517 121.223 0.064 0.000 2.769 56 L HA 0.209 4.542 4.340 -0.012 0.000 0.240 56 L C 0.122 177.183 176.870 0.320 0.000 1.163 56 L CA -0.164 54.741 54.840 0.108 0.000 0.962 56 L CB 0.025 42.131 42.059 0.078 0.000 1.258 56 L HN 0.171 nan 8.230 nan 0.000 0.513 57 Q N 1.100 121.035 119.800 0.225 0.000 2.443 57 Q HA -0.185 4.149 4.340 -0.012 0.000 0.337 57 Q C -0.160 175.993 176.000 0.256 0.000 1.401 57 Q CA 0.961 56.895 55.803 0.218 0.000 0.943 57 Q CB -1.675 27.179 28.738 0.193 0.000 1.177 57 Q HN 0.502 nan 8.270 nan 0.000 0.394 58 I N 1.129 121.860 120.570 0.268 0.000 2.471 58 I HA 0.038 4.201 4.170 -0.012 0.000 0.286 58 I C 1.351 177.667 176.117 0.332 0.000 1.079 58 I CA 0.048 61.492 61.300 0.240 0.000 1.398 58 I CB 0.478 38.594 38.000 0.193 0.000 1.403 58 I HN 0.169 nan 8.210 nan 0.000 0.530 59 N N 4.053 122.978 118.700 0.374 0.000 2.520 59 N HA -0.018 4.715 4.740 -0.012 0.000 0.273 59 N C 1.045 176.785 175.510 0.382 0.000 1.155 59 N CA -0.027 53.258 53.050 0.392 0.000 0.967 59 N CB 1.162 39.891 38.487 0.404 0.000 1.092 59 N HN 0.720 nan 8.380 nan 0.000 0.457 60 S N 3.480 119.348 115.700 0.281 0.000 2.489 60 S HA -0.080 4.383 4.470 -0.012 0.000 0.228 60 S C 1.735 176.310 174.600 -0.040 0.000 0.995 60 S CA 0.303 58.600 58.200 0.161 0.000 0.934 60 S CB 0.018 63.357 63.200 0.232 0.000 0.771 60 S HN 0.702 nan 8.310 nan 0.000 0.522 61 R N -0.270 120.131 120.500 -0.165 0.000 2.115 61 R HA -0.001 4.332 4.340 -0.012 0.000 0.226 61 R C 1.128 176.906 176.300 -0.871 0.000 1.100 61 R CA 1.655 57.416 56.100 -0.564 0.000 0.980 61 R CB -0.084 29.761 30.300 -0.758 0.000 0.875 61 R HN 0.636 nan 8.270 nan 0.000 0.445 62 W N -2.534 118.598 121.300 -0.281 0.000 2.968 62 W HA 0.254 4.907 4.660 -0.012 0.000 0.253 62 W C 1.193 177.266 176.519 -0.744 0.000 1.150 62 W CA -0.726 56.223 57.345 -0.660 0.000 1.463 62 W CB -0.288 28.456 29.460 -1.192 0.000 0.906 62 W HN -0.003 nan 8.180 nan 0.000 0.650 63 W N 0.317 121.736 121.300 0.198 0.000 2.735 63 W HA 0.267 4.920 4.660 -0.011 0.000 0.264 63 W C 0.810 177.359 176.519 0.050 0.000 1.233 63 W CA 0.153 57.568 57.345 0.118 0.000 1.408 63 W CB -0.295 29.233 29.460 0.112 0.000 1.038 63 W HN -0.290 nan 8.180 nan 0.000 0.603 64 c N -0.573 118.139 118.600 0.187 0.000 3.171 64 c HA 0.681 5.244 4.570 -0.012 0.000 0.308 64 c C -0.636 173.443 174.090 -0.019 0.000 1.334 64 c CA -1.390 54.977 56.329 0.064 0.000 1.473 64 c CB 0.972 43.494 42.510 0.019 0.000 1.866 64 c HN 0.190 nan 8.230 nan 0.000 0.465 65 N N 0.757 119.423 118.700 -0.056 0.000 2.425 65 N HA 0.473 5.206 4.740 -0.012 0.000 0.268 65 N C 0.134 175.579 175.510 -0.108 0.000 0.991 65 N CA -0.099 52.909 53.050 -0.070 0.000 0.931 65 N CB 1.054 39.510 38.487 -0.053 0.000 1.130 65 N HN 0.845 nan 8.380 nan 0.000 0.493 66 D N 2.344 122.691 120.400 -0.088 0.000 2.433 66 D HA 0.187 4.820 4.640 -0.012 0.000 0.211 66 D C 1.112 177.396 176.300 -0.027 0.000 1.114 66 D CA 0.191 54.140 54.000 -0.085 0.000 0.837 66 D CB -0.345 40.436 40.800 -0.031 0.000 0.984 66 D HN 0.718 nan 8.370 nan 0.000 0.505 67 G N 2.103 110.884 108.800 -0.031 0.000 2.189 67 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.267 67 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.267 67 G C 0.920 175.813 174.900 -0.012 0.000 0.975 67 G CA 0.612 45.699 45.100 -0.022 0.000 0.644 67 G HN 0.659 nan 8.290 nan 0.000 0.537 68 R N -0.970 119.529 120.500 -0.001 0.000 2.590 68 R HA 0.399 4.732 4.340 -0.012 0.000 0.410 68 R C -0.400 175.895 176.300 -0.008 0.000 1.010 68 R CA 0.263 56.364 56.100 0.002 0.000 1.155 68 R CB 0.116 30.429 30.300 0.021 0.000 1.455 68 R HN 0.161 nan 8.270 nan 0.000 0.567 69 T N 3.028 117.566 114.554 -0.026 0.000 2.963 69 T HA 0.346 4.689 4.350 -0.012 0.000 0.343 69 T C -2.632 172.017 174.700 -0.085 0.000 1.146 69 T CA -1.536 60.531 62.100 -0.054 0.000 1.016 69 T CB 1.709 70.539 68.868 -0.063 0.000 1.046 69 T HN 0.015 nan 8.240 nan 0.000 0.496 70 P HA 0.273 nan 4.420 nan 0.000 0.263 70 P C 1.080 178.305 177.300 -0.124 0.000 1.195 70 P CA 0.840 63.890 63.100 -0.084 0.000 0.762 70 P CB 0.317 31.977 31.700 -0.066 0.000 0.799 71 G N 1.962 110.687 108.800 -0.125 0.000 2.143 71 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.249 71 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.249 71 G C 0.487 175.246 174.900 -0.236 0.000 0.981 71 G CA 0.136 45.139 45.100 -0.162 0.000 0.665 71 G HN 0.765 nan 8.290 nan 0.000 0.528 72 S N -0.661 114.909 115.700 -0.216 0.000 2.558 72 S HA 0.361 4.824 4.470 -0.012 0.000 0.288 72 S C 1.679 176.148 174.600 -0.218 0.000 1.318 72 S CA 0.553 58.599 58.200 -0.258 0.000 1.056 72 S CB 0.560 63.660 63.200 -0.166 0.000 0.853 72 S HN 0.458 nan 8.310 nan 0.000 0.505 73 R N 2.218 122.568 120.500 -0.251 0.000 2.265 73 R HA 0.110 4.443 4.340 -0.012 0.000 0.194 73 R C 0.369 176.608 176.300 -0.102 0.000 0.931 73 R CA 0.253 56.259 56.100 -0.156 0.000 1.032 73 R CB -0.254 29.970 30.300 -0.127 0.000 0.980 73 R HN 0.826 nan 8.270 nan 0.000 0.497 74 N N 1.482 120.126 118.700 -0.094 0.000 2.699 74 N HA -0.189 4.544 4.740 -0.012 0.000 0.256 74 N C 0.322 175.841 175.510 0.016 0.000 0.993 74 N CA 0.229 53.265 53.050 -0.024 0.000 0.759 74 N CB -1.068 37.406 38.487 -0.022 0.000 0.906 74 N HN 0.280 nan 8.380 nan 0.000 0.541 75 L N -1.540 119.688 121.223 0.008 0.000 2.265 75 L HA -0.164 4.170 4.340 -0.012 0.000 0.215 75 L C 1.929 178.924 176.870 0.209 0.000 1.117 75 L CA 1.192 56.078 54.840 0.076 0.000 0.782 75 L CB -0.237 41.790 42.059 -0.054 0.000 0.914 75 L HN 0.474 nan 8.230 nan 0.000 0.441 76 c N -0.440 118.317 118.600 0.262 0.000 2.697 76 c HA 0.133 4.696 4.570 -0.012 0.000 0.267 76 c C 1.074 175.229 174.090 0.109 0.000 1.278 76 c CA -0.749 55.703 56.329 0.206 0.000 1.708 76 c CB -1.551 41.093 42.510 0.222 0.000 1.860 76 c HN 0.547 nan 8.230 nan 0.000 0.589 77 N N 2.033 120.783 118.700 0.082 0.000 2.669 77 N HA -0.182 4.551 4.740 -0.012 0.000 0.266 77 N C -0.720 174.806 175.510 0.027 0.000 1.024 77 N CA 1.383 54.458 53.050 0.042 0.000 0.766 77 N CB -0.914 37.593 38.487 0.034 0.000 0.898 77 N HN 0.743 nan 8.380 nan 0.000 0.548 78 I N -3.548 117.034 120.570 0.021 0.000 2.918 78 I HA 0.586 4.749 4.170 -0.012 0.000 0.301 78 I C -2.836 173.265 176.117 -0.027 0.000 1.312 78 I CA -2.087 59.213 61.300 -0.000 0.000 1.007 78 I CB 2.717 40.721 38.000 0.006 0.000 1.281 78 I HN -0.237 nan 8.210 nan 0.000 0.440 79 P HA 0.179 nan 4.420 nan 0.000 0.279 79 P C 0.475 177.687 177.300 -0.147 0.000 1.239 79 P CA -0.240 62.807 63.100 -0.088 0.000 0.789 79 P CB 1.538 33.197 31.700 -0.069 0.000 0.933 80 c N 1.568 120.000 118.600 -0.280 0.000 2.410 80 c HA -0.136 4.427 4.570 -0.012 0.000 0.281 80 c C 2.938 176.783 174.090 -0.409 0.000 1.318 80 c CA 1.825 57.836 56.329 -0.530 0.000 1.776 80 c CB -1.957 39.772 42.510 -1.303 0.000 1.942 80 c HN 0.707 nan 8.230 nan 0.000 0.508 81 S N 1.888 117.437 115.700 -0.251 0.000 2.419 81 S HA -0.108 4.355 4.470 -0.012 0.000 0.233 81 S C 1.918 176.497 174.600 -0.035 0.000 1.016 81 S CA 1.284 59.431 58.200 -0.088 0.000 0.974 81 S CB -0.506 62.667 63.200 -0.044 0.000 0.786 81 S HN 0.669 nan 8.310 nan 0.000 0.492 82 A N 1.810 124.601 122.820 -0.049 0.000 2.070 82 A HA 0.208 4.521 4.320 -0.012 0.000 0.220 82 A C 2.121 179.705 177.584 -0.000 0.000 1.159 82 A CA 1.010 53.035 52.037 -0.018 0.000 0.656 82 A CB -0.735 18.252 19.000 -0.022 0.000 0.800 82 A HN 0.580 nan 8.150 nan 0.000 0.453 83 L N -0.805 120.419 121.223 0.002 0.000 2.552 83 L HA 0.048 4.381 4.340 -0.012 0.000 0.227 83 L C 1.388 178.310 176.870 0.086 0.000 1.146 83 L CA 0.269 55.136 54.840 0.045 0.000 0.858 83 L CB -0.233 41.873 42.059 0.079 0.000 0.969 83 L HN 0.355 nan 8.230 nan 0.000 0.451 84 L N -1.647 119.629 121.223 0.087 0.000 2.640 84 L HA 0.149 4.482 4.340 -0.012 0.000 0.230 84 L C 1.319 178.238 176.870 0.082 0.000 1.123 84 L CA -0.199 54.705 54.840 0.107 0.000 0.900 84 L CB 0.187 42.323 42.059 0.128 0.000 1.146 84 L HN 0.067 nan 8.230 nan 0.000 0.484 85 S N 0.131 115.868 115.700 0.061 0.000 2.576 85 S HA -0.016 4.447 4.470 -0.012 0.000 0.272 85 S C 1.540 176.186 174.600 0.077 0.000 1.352 85 S CA 0.205 58.436 58.200 0.053 0.000 1.021 85 S CB 1.020 64.240 63.200 0.034 0.000 0.887 85 S HN 0.406 nan 8.310 nan 0.000 0.542 86 S N 1.562 117.300 115.700 0.064 0.000 2.453 86 S HA -0.016 4.447 4.470 -0.012 0.000 0.231 86 S C 0.445 175.127 174.600 0.136 0.000 1.005 86 S CA 0.277 58.524 58.200 0.078 0.000 0.949 86 S CB -0.265 62.933 63.200 -0.003 0.000 0.774 86 S HN 0.786 nan 8.310 nan 0.000 0.510 87 D N 2.056 122.510 120.400 0.089 0.000 2.316 87 D HA 0.174 4.807 4.640 -0.012 0.000 0.245 87 D C 1.080 177.395 176.300 0.024 0.000 1.171 87 D CA -0.618 53.430 54.000 0.080 0.000 0.856 87 D CB 0.889 41.719 40.800 0.050 0.000 1.090 87 D HN 0.436 nan 8.370 nan 0.000 0.476 88 I N 1.014 121.559 120.570 -0.042 0.000 3.564 88 I HA -0.044 4.120 4.170 -0.012 0.000 0.294 88 I C 1.280 177.196 176.117 -0.336 0.000 1.289 88 I CA -0.117 61.065 61.300 -0.196 0.000 1.325 88 I CB -0.213 37.595 38.000 -0.319 0.000 1.039 88 I HN 0.108 nan 8.210 nan 0.000 0.474 89 T N 2.120 116.478 114.554 -0.326 0.000 2.620 89 T HA -0.290 4.053 4.350 -0.012 0.000 0.267 89 T C 2.145 176.744 174.700 -0.169 0.000 1.044 89 T CA 2.351 64.289 62.100 -0.271 0.000 1.161 89 T CB -0.400 68.446 68.868 -0.037 0.000 0.862 89 T HN 0.661 nan 8.240 nan 0.000 0.438 90 A N 1.003 123.763 122.820 -0.100 0.000 1.902 90 A HA -0.100 4.213 4.320 -0.012 0.000 0.217 90 A C 2.653 180.189 177.584 -0.080 0.000 1.181 90 A CA 2.065 54.063 52.037 -0.065 0.000 0.623 90 A CB -0.918 18.064 19.000 -0.031 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.591 115.050 115.700 -0.097 0.000 2.368 91 S HA -0.124 4.339 4.470 -0.012 0.000 0.225 91 S C 1.920 176.426 174.600 -0.156 0.000 1.030 91 S CA 1.432 59.579 58.200 -0.088 0.000 0.999 91 S CB -0.414 62.738 63.200 -0.081 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.580 122.341 119.914 -0.256 0.000 2.295 92 V HA -0.218 3.896 4.120 -0.012 0.000 0.246 92 V C 1.838 177.752 176.094 -0.300 0.000 1.049 92 V CA 1.806 63.898 62.300 -0.346 0.000 1.024 92 V CB -0.968 30.594 31.823 -0.436 0.000 0.648 92 V HN 0.512 nan 8.190 nan 0.000 0.447 93 N N -0.889 117.686 118.700 -0.208 0.000 2.120 93 N HA -0.220 4.513 4.740 -0.012 0.000 0.188 93 N C 1.913 177.348 175.510 -0.125 0.000 1.024 93 N CA 1.531 54.487 53.050 -0.157 0.000 0.852 93 N CB -0.313 38.123 38.487 -0.085 0.000 1.003 93 N HN 0.505 nan 8.380 nan 0.000 0.424 94 c N 0.890 119.433 118.600 -0.094 0.000 2.446 94 c HA 0.111 4.675 4.570 -0.012 0.000 0.277 94 c C 2.895 176.900 174.090 -0.143 0.000 1.275 94 c CA 0.836 57.124 56.329 -0.069 0.000 1.727 94 c CB -1.156 41.346 42.510 -0.013 0.000 2.010 94 c HN 0.478 nan 8.230 nan 0.000 0.486 95 A N 0.268 123.024 122.820 -0.107 0.000 1.940 95 A HA -0.198 4.115 4.320 -0.012 0.000 0.219 95 A C 2.186 179.757 177.584 -0.022 0.000 1.176 95 A CA 1.860 53.915 52.037 0.031 0.000 0.631 95 A CB -0.580 18.428 19.000 0.013 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.178 120.083 120.400 -0.231 0.000 2.057 96 K HA -0.149 4.164 4.320 -0.012 0.000 0.207 96 K C 2.066 178.671 176.600 0.007 0.000 1.049 96 K CA 1.688 57.811 56.287 -0.274 0.000 0.931 96 K CB -0.157 32.008 32.500 -0.559 0.000 0.714 96 K HN 0.459 nan 8.250 nan 0.000 0.440 97 K N 0.659 121.033 120.400 -0.043 0.000 2.025 97 K HA -0.079 4.234 4.320 -0.012 0.000 0.207 97 K C 2.147 178.689 176.600 -0.098 0.000 1.049 97 K CA 1.213 57.508 56.287 0.013 0.000 0.933 97 K CB -0.166 32.377 32.500 0.072 0.000 0.714 97 K HN 0.099 nan 8.250 nan 0.000 0.438 98 I N 0.645 120.955 120.570 -0.433 0.000 2.127 98 I HA -0.280 3.883 4.170 -0.012 0.000 0.241 98 I C 2.384 178.370 176.117 -0.218 0.000 1.075 98 I CA 1.097 61.962 61.300 -0.726 0.000 1.334 98 I CB -0.385 36.960 38.000 -1.091 0.000 1.040 98 I HN -0.013 nan 8.210 nan 0.000 0.405 99 V N 0.029 119.979 119.914 0.059 0.000 2.720 99 V HA -0.207 3.906 4.120 -0.012 0.000 0.256 99 V C 2.158 178.359 176.094 0.177 0.000 1.082 99 V CA 2.096 64.510 62.300 0.191 0.000 1.101 99 V CB -0.118 31.962 31.823 0.429 0.000 0.693 99 V HN 0.378 nan 8.190 nan 0.000 0.479 100 S N -0.684 115.121 115.700 0.175 0.000 2.558 100 S HA -0.040 4.423 4.470 -0.012 0.000 0.217 100 S C 1.357 176.021 174.600 0.107 0.000 0.975 100 S CA 0.678 58.971 58.200 0.155 0.000 0.912 100 S CB -0.155 63.153 63.200 0.180 0.000 0.776 100 S HN 0.731 nan 8.310 nan 0.000 0.526 101 D N 0.963 121.418 120.400 0.091 0.000 2.384 101 D HA 0.058 4.691 4.640 -0.012 0.000 0.222 101 D C 1.479 177.812 176.300 0.055 0.000 0.976 101 D CA 1.139 55.198 54.000 0.098 0.000 0.915 101 D CB -0.164 40.722 40.800 0.144 0.000 0.896 101 D HN 0.460 nan 8.370 nan 0.000 0.523 102 G N -0.281 108.549 108.800 0.051 0.000 2.278 102 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.210 102 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.210 102 G C 1.037 175.959 174.900 0.036 0.000 1.000 102 G CA 0.094 45.216 45.100 0.038 0.000 0.635 102 G HN 0.362 nan 8.290 nan 0.000 0.495 103 N N 1.364 120.078 118.700 0.023 0.000 2.236 103 N HA 0.333 5.066 4.740 -0.012 0.000 0.196 103 N C 1.571 177.108 175.510 0.045 0.000 1.114 103 N CA 1.168 54.234 53.050 0.026 0.000 0.859 103 N CB 0.846 39.327 38.487 -0.011 0.000 0.982 103 N HN 1.100 nan 8.380 nan 0.000 0.493 104 G N 1.856 110.689 108.800 0.054 0.000 2.574 104 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.282 104 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.282 104 G C 0.639 175.435 174.900 -0.173 0.000 1.257 104 G CA 0.140 45.270 45.100 0.050 0.000 0.956 104 G HN 0.225 nan 8.290 nan 0.000 0.560 105 M N 1.506 120.730 119.600 -0.626 0.000 2.686 105 M HA 0.023 4.496 4.480 -0.012 0.000 0.246 105 M C 1.926 178.160 176.300 -0.110 0.000 1.096 105 M CA 0.495 55.324 55.300 -0.785 0.000 1.076 105 M CB -0.387 30.788 32.600 -2.375 0.000 1.504 105 M HN 0.463 nan 8.290 nan 0.000 0.524 106 N N 0.999 119.760 118.700 0.102 0.000 2.520 106 N HA -0.050 4.683 4.740 -0.012 0.000 0.185 106 N C 1.618 177.203 175.510 0.124 0.000 1.068 106 N CA 0.909 54.133 53.050 0.289 0.000 0.911 106 N CB 0.005 38.626 38.487 0.223 0.000 0.961 106 N HN 0.355 nan 8.380 nan 0.000 0.446 107 A N 0.214 123.007 122.820 -0.046 0.000 2.070 107 A HA -0.103 4.211 4.320 -0.012 0.000 0.220 107 A C 0.651 178.044 177.584 -0.319 0.000 1.159 107 A CA 0.542 52.405 52.037 -0.290 0.000 0.656 107 A CB -0.196 18.417 19.000 -0.646 0.000 0.800 107 A HN 0.283 nan 8.150 nan 0.000 0.453 108 W N -0.211 121.091 121.300 0.002 0.000 2.283 108 W HA 0.358 5.012 4.660 -0.011 0.000 0.317 108 W C 1.041 177.631 176.519 0.118 0.000 1.042 108 W CA -0.808 56.565 57.345 0.047 0.000 1.348 108 W CB 1.153 30.619 29.460 0.009 0.000 1.216 108 W HN 0.027 nan 8.180 nan 0.000 0.404 109 V N 4.751 124.803 119.914 0.231 0.000 2.469 109 V HA -0.306 3.807 4.120 -0.012 0.000 0.251 109 V C 1.997 178.178 176.094 0.146 0.000 1.064 109 V CA 2.972 65.365 62.300 0.156 0.000 1.066 109 V CB -0.284 31.595 31.823 0.093 0.000 0.667 109 V HN 0.602 nan 8.190 nan 0.000 0.461 110 A N -1.498 121.435 122.820 0.188 0.000 2.014 110 A HA -0.208 4.105 4.320 -0.012 0.000 0.218 110 A C 1.884 179.547 177.584 0.133 0.000 1.163 110 A CA 1.548 53.664 52.037 0.132 0.000 0.652 110 A CB -0.858 18.245 19.000 0.172 0.000 0.808 110 A HN 0.857 nan 8.150 nan 0.000 0.449 111 W N 0.597 121.932 121.300 0.059 0.000 2.407 111 W HA -0.098 4.554 4.660 -0.012 0.000 0.305 111 W C 2.345 178.868 176.519 0.006 0.000 1.196 111 W CA 1.751 59.093 57.345 -0.004 0.000 1.311 111 W CB -0.257 29.159 29.460 -0.074 0.000 1.135 111 W HN 0.263 nan 8.180 nan 0.000 0.514 112 R N 0.249 120.777 120.500 0.047 0.000 2.083 112 R HA -0.208 4.125 4.340 -0.012 0.000 0.237 112 R C 1.816 177.971 176.300 -0.242 0.000 1.137 112 R CA 2.088 58.098 56.100 -0.151 0.000 0.951 112 R CB -0.579 29.775 30.300 0.090 0.000 0.851 112 R HN 0.175 nan 8.270 nan 0.000 0.434 113 N N -0.200 118.415 118.700 -0.142 0.000 2.416 113 N HA -0.033 4.700 4.740 -0.012 0.000 0.177 113 N C 0.891 176.276 175.510 -0.207 0.000 1.036 113 N CA 0.902 53.862 53.050 -0.150 0.000 0.901 113 N CB 0.291 38.720 38.487 -0.097 0.000 0.976 113 N HN 0.312 nan 8.380 nan 0.000 0.444 114 R N -1.634 118.718 120.500 -0.246 0.000 2.517 114 R HA 0.331 4.664 4.340 -0.012 0.000 0.265 114 R C 0.886 177.081 176.300 -0.176 0.000 0.921 114 R CA 0.016 55.944 56.100 -0.288 0.000 1.054 114 R CB 0.473 30.437 30.300 -0.560 0.000 1.340 114 R HN 0.107 nan 8.270 nan 0.000 0.551 115 c N 0.506 118.936 118.600 -0.283 0.000 2.553 115 c HA 0.201 4.764 4.570 -0.012 0.000 0.447 115 c C 1.007 174.818 174.090 -0.466 0.000 1.351 115 c CA -0.465 55.710 56.329 -0.257 0.000 2.354 115 c CB 0.151 42.518 42.510 -0.238 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.835 121.654 120.400 -0.968 0.000 2.511 116 K HA 0.250 4.564 4.320 -0.012 0.000 0.280 116 K C 0.789 177.183 176.600 -0.344 0.000 1.008 116 K CA 0.997 56.755 56.287 -0.882 0.000 1.050 116 K CB 0.095 31.955 32.500 -1.068 0.000 0.889 116 K HN 0.536 nan 8.250 nan 0.000 0.484 117 A N 2.054 124.773 122.820 -0.169 0.000 2.832 117 A HA -0.178 4.135 4.320 -0.012 0.000 0.280 117 A C 0.215 177.774 177.584 -0.042 0.000 1.464 117 A CA 1.626 53.621 52.037 -0.069 0.000 0.804 117 A CB -2.551 16.404 19.000 -0.074 0.000 1.020 117 A HN 0.878 nan 8.150 nan 0.000 0.563 118 T N -3.502 111.042 114.554 -0.017 0.000 2.910 118 T HA 0.591 4.934 4.350 -0.012 0.000 0.287 118 T C -0.401 174.342 174.700 0.071 0.000 1.050 118 T CA 0.077 62.193 62.100 0.027 0.000 1.011 118 T CB 1.641 70.542 68.868 0.055 0.000 1.195 118 T HN 0.512 nan 8.240 nan 0.000 0.540 119 D N 1.283 121.724 120.400 0.070 0.000 2.498 119 D HA 0.172 4.805 4.640 -0.012 0.000 0.229 119 D C 1.612 177.990 176.300 0.131 0.000 1.188 119 D CA -0.308 53.735 54.000 0.071 0.000 1.028 119 D CB -0.225 40.590 40.800 0.025 0.000 1.087 119 D HN 0.539 nan 8.370 nan 0.000 0.510 120 V N 1.084 121.122 119.914 0.206 0.000 3.078 120 V HA -0.205 3.908 4.120 -0.012 0.000 0.265 120 V C 1.721 178.001 176.094 0.310 0.000 1.122 120 V CA 1.065 63.583 62.300 0.364 0.000 1.141 120 V CB -0.795 31.232 31.823 0.339 0.000 0.735 120 V HN 0.271 nan 8.190 nan 0.000 0.498 121 Q N 1.790 121.694 119.800 0.173 0.000 2.226 121 Q HA 0.046 4.379 4.340 -0.012 0.000 0.204 121 Q C 2.395 178.447 176.000 0.085 0.000 0.975 121 Q CA 1.927 57.806 55.803 0.127 0.000 0.866 121 Q CB -0.753 28.032 28.738 0.079 0.000 0.915 121 Q HN 0.743 nan 8.270 nan 0.000 0.440 122 A N -0.231 122.592 122.820 0.006 0.000 2.024 122 A HA -0.179 4.134 4.320 -0.012 0.000 0.220 122 A C 1.417 178.898 177.584 -0.171 0.000 1.164 122 A CA 1.083 53.040 52.037 -0.133 0.000 0.643 122 A CB -0.944 17.897 19.000 -0.266 0.000 0.806 122 A HN 0.588 nan 8.150 nan 0.000 0.451 123 W N -0.005 121.335 121.300 0.066 0.000 2.525 123 W HA 0.033 4.685 4.660 -0.013 0.000 0.259 123 W C 1.708 178.260 176.519 0.055 0.000 1.253 123 W CA 0.960 58.348 57.345 0.071 0.000 1.262 123 W CB -0.125 29.387 29.460 0.087 0.000 1.122 123 W HN 0.533 nan 8.180 nan 0.000 0.607 124 I N -2.495 118.206 120.570 0.219 0.000 4.082 124 I HA 0.330 4.494 4.170 -0.012 0.000 0.337 124 I C 1.052 177.216 176.117 0.078 0.000 1.352 124 I CA -0.590 60.796 61.300 0.142 0.000 1.097 124 I CB -0.310 37.768 38.000 0.131 0.000 1.048 124 I HN -0.341 nan 8.210 nan 0.000 0.393 125 R N 2.255 122.785 120.500 0.050 0.000 2.538 125 R HA 0.268 4.601 4.340 -0.012 0.000 0.282 125 R C 1.313 177.622 176.300 0.015 0.000 1.009 125 R CA 1.602 57.712 56.100 0.018 0.000 1.063 125 R CB 0.217 30.507 30.300 -0.016 0.000 0.945 125 R HN 0.593 nan 8.270 nan 0.000 0.414 126 G N 2.572 111.381 108.800 0.014 0.000 2.179 126 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.260 126 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.260 126 G C -0.005 174.905 174.900 0.017 0.000 0.977 126 G CA 0.141 45.248 45.100 0.011 0.000 0.641 126 G HN 0.675 nan 8.290 nan 0.000 0.533 127 c N 0.499 119.114 118.600 0.024 0.000 2.463 127 c HA 0.653 5.217 4.570 -0.012 0.000 0.380 127 c C 1.141 175.243 174.090 0.019 0.000 1.264 127 c CA -0.747 55.596 56.329 0.023 0.000 2.161 127 c CB 0.962 43.490 42.510 0.030 0.000 2.515 127 c HN 0.565 nan 8.230 nan 0.000 0.565 128 R N 2.701 123.209 120.500 0.014 0.000 2.248 128 R HA 0.527 4.861 4.340 -0.012 0.000 0.337 128 R C -0.775 175.532 176.300 0.011 0.000 1.106 128 R CA 0.047 56.154 56.100 0.011 0.000 0.959 128 R CB -0.197 30.108 30.300 0.008 0.000 1.075 128 R HN 0.721 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502